REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1x3e_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITVVGN LTADPELRFT PSGAAVANFT VASTPRMXXX XXXEWKDGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGSRVIVTGR LKQRSFETRX XEKRTVVEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 3 G C 0.000 174.895 174.900 -0.008 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 4 D N 1.848 122.244 120.400 -0.007 0.000 2.304 4 D HA 0.478 5.118 4.640 0.001 0.000 0.250 4 D C 0.083 176.381 176.300 -0.004 0.000 1.107 4 D CA 0.550 54.546 54.000 -0.006 0.000 0.885 4 D CB 1.449 42.245 40.800 -0.006 0.000 1.192 4 D HN -0.066 nan 8.370 nan 0.000 0.436 5 T N 2.007 116.559 114.554 -0.003 0.000 2.729 5 T HA 0.350 4.701 4.350 0.001 0.000 0.296 5 T C 0.507 175.208 174.700 0.002 0.000 0.928 5 T CA -0.537 61.562 62.100 -0.001 0.000 1.045 5 T CB 0.347 69.213 68.868 -0.002 0.000 0.902 5 T HN 0.374 nan 8.240 nan 0.000 0.500 6 T N 1.650 116.206 114.554 0.004 0.000 2.943 6 T HA 0.802 5.153 4.350 0.001 0.000 0.284 6 T C -0.291 174.414 174.700 0.008 0.000 1.015 6 T CA -0.927 61.178 62.100 0.007 0.000 1.042 6 T CB 1.273 70.145 68.868 0.008 0.000 1.055 6 T HN 0.578 nan 8.240 nan 0.000 0.500 7 I N 0.222 120.799 120.570 0.011 0.000 2.827 7 I HA 0.499 4.670 4.170 0.001 0.000 0.298 7 I C -1.295 174.831 176.117 0.016 0.000 1.235 7 I CA -0.573 60.734 61.300 0.011 0.000 1.021 7 I CB 2.444 40.450 38.000 0.011 0.000 1.259 7 I HN 0.775 nan 8.210 nan 0.000 0.427 8 T N 5.938 120.500 114.554 0.013 0.000 2.792 8 T HA 0.512 4.862 4.350 0.001 0.000 0.280 8 T C -1.162 173.547 174.700 0.014 0.000 0.990 8 T CA -0.354 61.756 62.100 0.016 0.000 0.960 8 T CB 1.662 70.536 68.868 0.010 0.000 0.939 8 T HN 0.345 nan 8.240 nan 0.000 0.439 9 V N 4.670 124.598 119.914 0.022 0.000 2.656 9 V HA 0.736 4.857 4.120 0.001 0.000 0.307 9 V C -1.079 175.028 176.094 0.021 0.000 1.051 9 V CA -0.533 61.778 62.300 0.018 0.000 0.893 9 V CB 1.944 33.779 31.823 0.020 0.000 0.999 9 V HN 0.691 nan 8.190 nan 0.000 0.426 10 V N 6.430 126.350 119.914 0.009 0.000 2.417 10 V HA 1.020 5.141 4.120 0.001 0.000 0.291 10 V C 0.614 176.711 176.094 0.007 0.000 1.024 10 V CA 0.625 62.930 62.300 0.009 0.000 0.861 10 V CB 0.810 32.632 31.823 -0.001 0.000 0.985 10 V HN 1.282 nan 8.190 nan 0.000 0.436 11 G N 4.139 112.949 108.800 0.017 0.000 2.428 11 G HA2 0.365 4.325 3.960 0.001 0.000 0.305 11 G HA3 0.365 4.325 3.960 0.001 0.000 0.305 11 G C -1.794 173.121 174.900 0.026 0.000 1.260 11 G CA -0.892 44.214 45.100 0.010 0.000 0.853 11 G HN 0.581 nan 8.290 nan 0.000 0.480 12 N N -0.179 118.536 118.700 0.025 0.000 2.362 12 N HA 0.577 5.318 4.740 0.001 0.000 0.298 12 N C -0.105 175.440 175.510 0.060 0.000 1.048 12 N CA -0.697 52.374 53.050 0.036 0.000 0.858 12 N CB 2.249 40.756 38.487 0.033 0.000 1.218 12 N HN 0.401 nan 8.380 nan 0.000 0.488 13 L N 1.407 122.660 121.223 0.051 0.000 2.490 13 L HA 0.037 4.377 4.340 0.001 0.000 0.274 13 L C 1.706 178.631 176.870 0.093 0.000 1.201 13 L CA 0.170 55.058 54.840 0.080 0.000 0.869 13 L CB 0.373 42.447 42.059 0.024 0.000 1.123 13 L HN 0.851 nan 8.230 nan 0.000 0.484 14 T N -0.632 114.001 114.554 0.132 0.000 3.023 14 T HA 0.243 4.593 4.350 0.001 0.000 0.266 14 T C 0.536 175.284 174.700 0.081 0.000 1.093 14 T CA 0.506 62.683 62.100 0.128 0.000 1.129 14 T CB 0.235 69.201 68.868 0.163 0.000 0.899 14 T HN 0.685 nan 8.240 nan 0.000 0.491 15 A N 0.463 123.327 122.820 0.074 0.000 2.610 15 A HA 0.540 4.860 4.320 0.001 0.000 0.291 15 A C -1.602 176.008 177.584 0.042 0.000 1.086 15 A CA -0.996 51.070 52.037 0.048 0.000 0.677 15 A CB 0.659 19.684 19.000 0.041 0.000 1.278 15 A HN 0.168 nan 8.150 nan 0.000 0.414 16 D N 1.893 122.306 120.400 0.021 0.000 2.525 16 D HA 0.299 4.940 4.640 0.001 0.000 0.235 16 D C -2.212 174.101 176.300 0.022 0.000 1.137 16 D CA 0.236 54.240 54.000 0.006 0.000 0.868 16 D CB 0.205 41.005 40.800 0.000 0.000 1.180 16 D HN 0.185 nan 8.370 nan 0.000 0.465 17 P HA 0.059 nan 4.420 nan 0.000 0.268 17 P C -0.564 176.751 177.300 0.025 0.000 1.205 17 P CA 0.118 63.249 63.100 0.053 0.000 0.771 17 P CB 0.510 32.199 31.700 -0.019 0.000 0.858 18 E N 1.761 121.977 120.200 0.027 0.000 2.081 18 E HA 0.311 4.661 4.350 0.001 0.000 0.276 18 E C -0.647 175.914 176.600 -0.065 0.000 0.950 18 E CA -0.807 55.582 56.400 -0.018 0.000 0.776 18 E CB 0.730 30.416 29.700 -0.022 0.000 1.094 18 E HN 0.276 nan 8.360 nan 0.000 0.402 19 L N 4.044 125.218 121.223 -0.082 0.000 2.276 19 L HA 0.392 4.732 4.340 0.001 0.000 0.286 19 L C -0.522 176.226 176.870 -0.204 0.000 1.061 19 L CA 0.201 54.935 54.840 -0.176 0.000 0.807 19 L CB 0.416 42.384 42.059 -0.152 0.000 1.177 19 L HN 0.467 nan 8.230 nan 0.000 0.429 20 R N 3.489 123.779 120.500 -0.351 0.000 2.922 20 R HA 0.639 4.979 4.340 0.001 0.000 0.256 20 R C -1.595 174.333 176.300 -0.620 0.000 1.138 20 R CA -0.768 55.162 56.100 -0.284 0.000 0.995 20 R CB 1.554 31.773 30.300 -0.136 0.000 1.226 20 R HN 0.389 nan 8.270 nan 0.000 0.481 21 F N 0.305 120.249 119.950 -0.010 0.000 2.518 21 F HA 0.251 4.778 4.527 0.000 0.000 0.323 21 F C 0.675 176.495 175.800 0.032 0.000 1.129 21 F CA -0.774 57.234 58.000 0.014 0.000 0.920 21 F CB 2.094 41.105 39.000 0.019 0.000 1.160 21 F HN 0.506 nan 8.300 nan 0.000 0.440 22 T N 0.005 114.673 114.554 0.189 0.000 2.795 22 T HA 0.098 4.448 4.350 0.001 0.000 0.314 22 T C -1.814 172.979 174.700 0.154 0.000 1.069 22 T CA -1.110 61.087 62.100 0.160 0.000 1.071 22 T CB 0.602 69.582 68.868 0.186 0.000 0.988 22 T HN 0.342 nan 8.240 nan 0.000 0.543 23 P HA -0.071 nan 4.420 nan 0.000 0.218 23 P C 1.643 178.994 177.300 0.085 0.000 1.146 23 P CA 0.978 64.130 63.100 0.087 0.000 0.813 23 P CB -0.159 31.580 31.700 0.066 0.000 0.778 24 S N -1.803 113.955 115.700 0.097 0.000 2.423 24 S HA 0.092 4.562 4.470 0.001 0.000 0.231 24 S C 1.752 176.413 174.600 0.101 0.000 1.014 24 S CA 1.323 59.576 58.200 0.089 0.000 0.965 24 S CB -0.743 62.511 63.200 0.091 0.000 0.785 24 S HN 0.391 nan 8.310 nan 0.000 0.495 25 G N 0.465 109.354 108.800 0.148 0.000 2.192 25 G HA2 -0.029 3.931 3.960 0.001 0.000 0.193 25 G HA3 -0.029 3.931 3.960 0.001 0.000 0.193 25 G C 0.043 175.121 174.900 0.296 0.000 0.999 25 G CA -0.265 44.937 45.100 0.169 0.000 0.659 25 G HN 0.798 nan 8.290 nan 0.000 0.503 26 A N 0.392 123.379 122.820 0.279 0.000 2.366 26 A HA 0.855 5.175 4.320 0.001 0.000 0.272 26 A C 0.828 178.555 177.584 0.238 0.000 1.135 26 A CA 0.851 53.061 52.037 0.288 0.000 0.804 26 A CB 0.650 19.824 19.000 0.291 0.000 1.064 26 A HN 2.010 nan 8.150 nan 0.000 0.499 27 A N 1.971 124.873 122.820 0.137 0.000 2.401 27 A HA 0.548 4.868 4.320 0.001 0.000 0.259 27 A C -0.094 177.283 177.584 -0.345 0.000 1.103 27 A CA -0.213 51.630 52.037 -0.323 0.000 0.789 27 A CB 0.415 19.281 19.000 -0.223 0.000 1.035 27 A HN 1.858 nan 8.150 nan 0.000 0.491 28 V N 1.726 121.304 119.914 -0.559 0.000 2.841 28 V HA 0.776 4.897 4.120 0.001 0.000 0.310 28 V C -0.236 175.550 176.094 -0.513 0.000 1.090 28 V CA 0.085 61.948 62.300 -0.728 0.000 0.930 28 V CB 1.876 33.135 31.823 -0.939 0.000 1.014 28 V HN 1.581 nan 8.190 nan 0.000 0.425 29 A N 4.830 127.399 122.820 -0.419 0.000 2.355 29 A HA 0.872 5.192 4.320 0.001 0.000 0.317 29 A C -0.739 176.743 177.584 -0.171 0.000 1.094 29 A CA -0.703 51.220 52.037 -0.189 0.000 0.764 29 A CB 1.054 20.050 19.000 -0.007 0.000 1.230 29 A HN 0.907 nan 8.150 nan 0.000 0.448 30 N N 0.551 119.191 118.700 -0.100 0.000 2.321 30 N HA 0.804 5.544 4.740 0.001 0.000 0.299 30 N C -1.038 174.501 175.510 0.048 0.000 1.048 30 N CA -0.202 52.755 53.050 -0.154 0.000 0.836 30 N CB 1.680 40.075 38.487 -0.153 0.000 1.269 30 N HN 0.613 nan 8.380 nan 0.000 0.486 31 F N -1.987 117.929 119.950 -0.057 0.000 2.668 31 F HA 0.664 5.191 4.527 0.001 0.000 0.309 31 F C -0.932 174.870 175.800 0.002 0.000 1.117 31 F CA -0.950 57.035 58.000 -0.026 0.000 0.951 31 F CB 1.207 40.192 39.000 -0.025 0.000 1.323 31 F HN 0.080 nan 8.300 nan 0.000 0.451 32 T N 1.897 116.572 114.554 0.202 0.000 2.807 32 T HA 0.591 4.941 4.350 0.001 0.000 0.279 32 T C -0.951 173.887 174.700 0.230 0.000 0.993 32 T CA -0.617 61.574 62.100 0.152 0.000 0.970 32 T CB 1.708 70.656 68.868 0.132 0.000 0.950 32 T HN 0.578 nan 8.240 nan 0.000 0.441 33 V N 3.099 123.131 119.914 0.197 0.000 2.383 33 V HA 0.609 4.729 4.120 0.001 0.000 0.275 33 V C 0.443 176.584 176.094 0.078 0.000 1.036 33 V CA -0.871 61.523 62.300 0.157 0.000 0.889 33 V CB 0.950 32.860 31.823 0.144 0.000 0.985 33 V HN 1.054 nan 8.190 nan 0.000 0.459 34 A N 3.994 126.836 122.820 0.036 0.000 2.269 34 A HA 0.604 4.925 4.320 0.001 0.000 0.302 34 A C 0.301 177.771 177.584 -0.189 0.000 1.266 34 A CA -0.189 51.735 52.037 -0.188 0.000 0.894 34 A CB 0.711 19.657 19.000 -0.091 0.000 1.147 34 A HN 0.746 nan 8.150 nan 0.000 0.537 35 S N 2.576 118.122 115.700 -0.256 0.000 2.448 35 S HA 0.533 5.003 4.470 0.001 0.000 0.320 35 S C 0.096 174.585 174.600 -0.185 0.000 1.071 35 S CA -0.115 57.992 58.200 -0.154 0.000 1.113 35 S CB 0.013 63.149 63.200 -0.106 0.000 0.972 35 S HN 1.039 nan 8.310 nan 0.000 0.465 36 T N 3.800 118.280 114.554 -0.123 0.000 2.893 36 T HA 0.571 4.922 4.350 0.001 0.000 0.324 36 T C -2.715 171.956 174.700 -0.048 0.000 1.082 36 T CA -1.803 60.238 62.100 -0.099 0.000 0.983 36 T CB 0.593 69.413 68.868 -0.079 0.000 1.005 36 T HN 0.386 nan 8.240 nan 0.000 0.475 37 P HA 0.517 nan 4.420 nan 0.000 0.269 37 P C -0.040 177.254 177.300 -0.009 0.000 1.209 37 P CA -0.141 62.947 63.100 -0.019 0.000 0.776 37 P CB 0.341 32.029 31.700 -0.020 0.000 0.876 38 R N -0.526 119.976 120.500 0.003 0.000 2.771 38 R HA 0.923 5.264 4.340 0.001 0.000 0.274 38 R C -0.440 175.865 176.300 0.009 0.000 0.987 38 R CA -0.032 56.072 56.100 0.005 0.000 0.908 38 R CB 1.248 31.554 30.300 0.009 0.000 1.213 38 R HN 0.708 nan 8.270 nan 0.000 0.468 47 W N 0.713 122.013 121.300 -0.001 0.000 4.117 47 W HA 0.702 5.362 4.660 0.001 0.000 0.297 47 W C 0.002 176.521 176.519 0.001 0.000 1.208 47 W CA -0.639 56.706 57.345 0.000 0.000 1.327 47 W CB 0.236 29.697 29.460 0.001 0.000 1.178 47 W HN 0.615 nan 8.180 nan 0.000 0.457 48 K N 3.002 123.403 120.400 0.001 0.000 6.451 48 K HA -0.125 4.195 4.320 0.001 0.000 0.695 48 K C -0.006 176.594 176.600 0.001 0.000 1.739 48 K CA 1.207 57.495 56.287 0.002 0.000 1.661 48 K CB -0.597 31.905 32.500 0.003 0.000 1.886 48 K HN 0.966 nan 8.250 nan 0.000 0.334 49 D N 0.860 121.261 120.400 0.000 0.000 2.443 49 D HA 0.124 4.764 4.640 0.001 0.000 0.239 49 D C 1.105 177.404 176.300 -0.002 0.000 1.136 49 D CA 0.970 54.969 54.000 -0.002 0.000 0.879 49 D CB 0.759 41.558 40.800 -0.001 0.000 1.195 49 D HN 0.531 nan 8.370 nan 0.000 0.443 50 G N 0.442 109.237 108.800 -0.008 0.000 2.525 50 G HA2 0.440 4.400 3.960 0.001 0.000 0.287 50 G HA3 0.440 4.400 3.960 0.001 0.000 0.287 50 G C -0.066 174.827 174.900 -0.012 0.000 1.350 50 G CA -0.353 44.742 45.100 -0.008 0.000 1.039 50 G HN 0.601 nan 8.290 nan 0.000 0.513 51 E N -1.254 118.941 120.200 -0.009 0.000 2.392 51 E HA 0.459 4.809 4.350 0.001 0.000 0.264 51 E C 1.157 177.725 176.600 -0.053 0.000 1.024 51 E CA 0.100 56.496 56.400 -0.006 0.000 0.903 51 E CB 0.920 30.625 29.700 0.009 0.000 0.963 51 E HN 1.180 nan 8.360 nan 0.000 0.432 52 A N 2.616 125.393 122.820 -0.071 0.000 2.169 52 A HA 0.315 4.636 4.320 0.001 0.000 0.212 52 A C 1.219 178.494 177.584 -0.516 0.000 1.153 52 A CA 0.343 52.219 52.037 -0.268 0.000 0.756 52 A CB -0.078 18.776 19.000 -0.244 0.000 0.813 52 A HN 1.346 nan 8.150 nan 0.000 0.471 53 L N -0.204 120.840 121.223 -0.299 0.000 3.212 53 L HA -0.196 4.145 4.340 0.001 0.000 0.540 53 L C -1.682 174.946 176.870 -0.403 0.000 1.001 53 L CA 0.839 55.551 54.840 -0.212 0.000 1.266 53 L CB -1.096 40.884 42.059 -0.131 0.000 1.138 53 L HN 0.373 nan 8.230 nan 0.000 0.581 54 F N 6.002 125.963 119.950 0.019 0.000 2.382 54 F HA 0.481 5.009 4.527 0.001 0.000 0.361 54 F C 0.447 176.256 175.800 0.015 0.000 1.109 54 F CA -0.555 57.458 58.000 0.020 0.000 1.031 54 F CB 1.216 40.226 39.000 0.018 0.000 1.234 54 F HN 0.199 nan 8.300 nan 0.000 0.445 55 L N 4.774 126.077 121.223 0.132 0.000 2.276 55 L HA 0.490 4.831 4.340 0.001 0.000 0.286 55 L C 0.269 177.166 176.870 0.044 0.000 1.024 55 L CA -0.716 54.169 54.840 0.075 0.000 0.826 55 L CB 1.022 43.103 42.059 0.038 0.000 1.211 55 L HN 0.524 nan 8.230 nan 0.000 0.422 56 R N 2.155 122.667 120.500 0.020 0.000 2.522 56 R HA 0.221 4.562 4.340 0.001 0.000 0.284 56 R C -0.906 175.307 176.300 -0.145 0.000 1.032 56 R CA -0.118 55.951 56.100 -0.053 0.000 1.049 56 R CB 0.418 30.701 30.300 -0.029 0.000 0.956 56 R HN 0.546 nan 8.270 nan 0.000 0.422 57 C N 3.236 122.331 119.300 -0.342 0.000 2.563 57 C HA 0.423 4.883 4.460 0.001 0.000 0.314 57 C C -0.527 174.078 174.990 -0.642 0.000 1.199 57 C CA -1.149 57.546 59.018 -0.538 0.000 1.564 57 C CB 1.382 28.584 27.740 -0.896 0.000 2.173 57 C HN 0.907 nan 8.230 nan 0.000 0.485 58 N N 2.322 120.792 118.700 -0.382 0.000 2.238 58 N HA 0.785 5.525 4.740 0.001 0.000 0.302 58 N C -1.314 174.101 175.510 -0.157 0.000 1.072 58 N CA -0.560 52.285 53.050 -0.341 0.000 0.792 58 N CB 1.706 40.031 38.487 -0.270 0.000 1.425 58 N HN 0.820 nan 8.380 nan 0.000 0.478 59 I N -0.419 120.031 120.570 -0.200 0.000 2.894 59 I HA 0.555 4.725 4.170 0.001 0.000 0.302 59 I C -1.379 174.692 176.117 -0.075 0.000 1.188 59 I CA -0.763 60.570 61.300 0.056 0.000 1.014 59 I CB 2.201 40.294 38.000 0.155 0.000 1.242 59 I HN 0.473 nan 8.210 nan 0.000 0.430 60 W N 5.564 126.873 121.300 0.015 0.000 2.929 60 W HA 0.607 5.267 4.660 0.000 0.000 0.345 60 W C 0.026 176.550 176.519 0.009 0.000 1.151 60 W CA -0.180 57.165 57.345 0.000 0.000 1.111 60 W CB 2.051 31.511 29.460 -0.000 0.000 1.449 60 W HN 0.652 nan 8.180 nan 0.000 0.572 61 R N -0.066 120.596 120.500 0.270 0.000 4.055 61 R HA -0.283 4.057 4.340 0.001 0.000 0.358 61 R C 1.257 177.621 176.300 0.106 0.000 0.241 61 R CA 1.041 57.247 56.100 0.177 0.000 1.167 61 R CB -1.049 29.349 30.300 0.163 0.000 1.098 61 R HN 0.647 nan 8.270 nan 0.000 0.514 62 E N 0.715 120.972 120.200 0.094 0.000 2.118 62 E HA -0.188 4.162 4.350 0.001 0.000 0.195 62 E C 1.936 178.568 176.600 0.053 0.000 0.992 62 E CA 1.554 57.997 56.400 0.072 0.000 0.804 62 E CB -0.065 29.673 29.700 0.063 0.000 0.741 62 E HN 0.518 nan 8.360 nan 0.000 0.458 63 A N 1.391 124.248 122.820 0.062 0.000 1.908 63 A HA -0.199 4.121 4.320 0.001 0.000 0.218 63 A C 2.425 180.029 177.584 0.034 0.000 1.181 63 A CA 2.075 54.143 52.037 0.053 0.000 0.627 63 A CB -0.869 18.178 19.000 0.079 0.000 0.818 63 A HN 0.420 nan 8.150 nan 0.000 0.445 64 A N -0.094 122.741 122.820 0.025 0.000 1.873 64 A HA -0.261 4.060 4.320 0.001 0.000 0.218 64 A C 1.932 179.487 177.584 -0.049 0.000 1.193 64 A CA 1.899 53.915 52.037 -0.036 0.000 0.629 64 A CB -0.714 18.209 19.000 -0.129 0.000 0.826 64 A HN 0.669 nan 8.150 nan 0.000 0.447 65 E N -0.293 119.891 120.200 -0.026 0.000 2.110 65 E HA -0.175 4.175 4.350 0.001 0.000 0.193 65 E C 1.755 178.355 176.600 -0.001 0.000 0.988 65 E CA 1.087 57.486 56.400 -0.002 0.000 0.804 65 E CB -0.260 29.472 29.700 0.053 0.000 0.745 65 E HN 0.582 nan 8.360 nan 0.000 0.458 66 N N 0.632 119.332 118.700 0.001 0.000 2.188 66 N HA -0.109 4.631 4.740 0.001 0.000 0.184 66 N C 1.973 177.461 175.510 -0.037 0.000 1.018 66 N CA 0.694 53.739 53.050 -0.009 0.000 0.858 66 N CB -0.334 38.153 38.487 -0.000 0.000 0.989 66 N HN 0.009 nan 8.380 nan 0.000 0.426 67 V N 1.672 121.553 119.914 -0.055 0.000 2.295 67 V HA -0.197 3.923 4.120 0.001 0.000 0.246 67 V C 2.430 178.456 176.094 -0.113 0.000 1.049 67 V CA 1.899 64.129 62.300 -0.118 0.000 1.024 67 V CB -0.950 30.788 31.823 -0.141 0.000 0.648 67 V HN 0.304 nan 8.190 nan 0.000 0.447 68 A N -0.719 122.057 122.820 -0.073 0.000 1.930 68 A HA -0.252 4.068 4.320 0.001 0.000 0.217 68 A C 2.251 179.811 177.584 -0.039 0.000 1.175 68 A CA 1.925 53.929 52.037 -0.055 0.000 0.627 68 A CB -0.452 18.522 19.000 -0.042 0.000 0.815 68 A HN 0.633 nan 8.150 nan 0.000 0.443 69 E N -0.508 119.674 120.200 -0.029 0.000 2.216 69 E HA -0.063 4.287 4.350 0.001 0.000 0.192 69 E C 1.624 178.208 176.600 -0.028 0.000 0.988 69 E CA 1.165 57.555 56.400 -0.017 0.000 0.834 69 E CB 0.099 29.796 29.700 -0.005 0.000 0.772 69 E HN 0.568 nan 8.360 nan 0.000 0.479 70 S N -0.414 115.259 115.700 -0.046 0.000 2.506 70 S HA 0.245 4.716 4.470 0.001 0.000 0.219 70 S C 0.374 174.936 174.600 -0.064 0.000 1.031 70 S CA -0.177 57.994 58.200 -0.048 0.000 0.911 70 S CB 0.627 63.797 63.200 -0.050 0.000 0.812 70 S HN 0.084 nan 8.310 nan 0.000 0.497 71 L N 1.796 122.965 121.223 -0.091 0.000 2.333 71 L HA 0.641 4.981 4.340 0.001 0.000 0.269 71 L C 0.046 176.864 176.870 -0.087 0.000 1.010 71 L CA -0.565 54.209 54.840 -0.110 0.000 0.818 71 L CB 2.200 44.141 42.059 -0.197 0.000 1.306 71 L HN 0.132 nan 8.230 nan 0.000 0.430 72 T N -2.191 112.323 114.554 -0.067 0.000 2.804 72 T HA 0.395 4.745 4.350 0.001 0.000 0.290 72 T C -0.348 174.335 174.700 -0.029 0.000 1.099 72 T CA -1.022 61.053 62.100 -0.041 0.000 1.011 72 T CB 1.479 70.333 68.868 -0.024 0.000 1.291 72 T HN 0.535 nan 8.240 nan 0.000 0.523 73 R N 0.028 120.523 120.500 -0.008 0.000 2.494 73 R HA 0.325 4.665 4.340 0.001 0.000 0.291 73 R C 1.475 177.778 176.300 0.006 0.000 0.953 73 R CA 1.955 58.060 56.100 0.009 0.000 1.098 73 R CB -0.790 29.519 30.300 0.014 0.000 0.911 73 R HN 1.273 nan 8.270 nan 0.000 0.407 74 G N 2.234 111.043 108.800 0.015 0.000 2.254 74 G HA2 -0.264 3.696 3.960 0.001 0.000 0.225 74 G HA3 -0.264 3.696 3.960 0.001 0.000 0.225 74 G C -0.084 174.822 174.900 0.010 0.000 1.003 74 G CA 0.087 45.195 45.100 0.015 0.000 0.622 74 G HN 0.632 nan 8.290 nan 0.000 0.507 75 S N 1.324 117.020 115.700 -0.006 0.000 2.546 75 S HA 0.348 4.818 4.470 0.001 0.000 0.290 75 S C 0.657 175.254 174.600 -0.005 0.000 1.290 75 S CA -0.065 58.126 58.200 -0.014 0.000 1.069 75 S CB 1.111 64.282 63.200 -0.049 0.000 0.846 75 S HN 0.579 nan 8.310 nan 0.000 0.495 76 R N 2.540 123.049 120.500 0.015 0.000 2.265 76 R HA 0.441 4.781 4.340 0.001 0.000 0.314 76 R C -0.477 175.824 176.300 0.002 0.000 1.053 76 R CA -0.342 55.776 56.100 0.028 0.000 0.931 76 R CB 0.294 30.640 30.300 0.076 0.000 1.024 76 R HN 0.544 nan 8.270 nan 0.000 0.457 77 V N 2.211 122.125 119.914 -0.001 0.000 2.962 77 V HA 0.620 4.740 4.120 0.001 0.000 0.313 77 V C -0.485 175.612 176.094 0.005 0.000 1.099 77 V CA -1.074 61.217 62.300 -0.014 0.000 0.971 77 V CB 2.161 33.959 31.823 -0.041 0.000 1.028 77 V HN 0.653 nan 8.190 nan 0.000 0.430 78 I N 2.605 123.176 120.570 0.003 0.000 2.378 78 I HA 0.674 4.844 4.170 0.001 0.000 0.291 78 I C -0.850 175.287 176.117 0.034 0.000 0.992 78 I CA -0.862 60.446 61.300 0.013 0.000 1.154 78 I CB 1.953 39.952 38.000 -0.001 0.000 1.315 78 I HN 0.442 nan 8.210 nan 0.000 0.448 79 V N 4.584 124.530 119.914 0.054 0.000 2.531 79 V HA 0.476 4.596 4.120 0.001 0.000 0.301 79 V C -0.202 175.928 176.094 0.060 0.000 1.034 79 V CA -0.421 61.929 62.300 0.084 0.000 0.865 79 V CB 2.135 34.043 31.823 0.142 0.000 0.995 79 V HN 0.773 nan 8.190 nan 0.000 0.424 80 T N 3.037 117.626 114.554 0.057 0.000 2.863 80 T HA 0.896 5.247 4.350 0.001 0.000 0.285 80 T C -0.069 174.661 174.700 0.049 0.000 1.009 80 T CA 0.407 62.533 62.100 0.043 0.000 0.989 80 T CB 1.551 70.437 68.868 0.031 0.000 1.004 80 T HN 1.231 nan 8.240 nan 0.000 0.455 81 G N 2.816 111.639 108.800 0.039 0.000 2.427 81 G HA2 0.519 4.479 3.960 0.001 0.000 0.306 81 G HA3 0.519 4.479 3.960 0.001 0.000 0.306 81 G C -1.899 173.016 174.900 0.026 0.000 1.280 81 G CA -0.942 44.181 45.100 0.038 0.000 0.837 81 G HN 0.725 nan 8.290 nan 0.000 0.482 82 R N -0.625 119.890 120.500 0.025 0.000 2.346 82 R HA 0.616 4.956 4.340 0.001 0.000 0.311 82 R C -0.460 175.849 176.300 0.013 0.000 0.983 82 R CA -0.602 55.507 56.100 0.015 0.000 0.880 82 R CB 1.624 31.930 30.300 0.011 0.000 1.100 82 R HN 0.397 nan 8.270 nan 0.000 0.453 83 L N 3.223 124.451 121.223 0.008 0.000 2.319 83 L HA 0.323 4.664 4.340 0.001 0.000 0.280 83 L C -0.742 176.129 176.870 0.002 0.000 1.099 83 L CA 0.427 55.270 54.840 0.006 0.000 0.828 83 L CB 0.324 42.386 42.059 0.004 0.000 1.150 83 L HN 0.381 nan 8.230 nan 0.000 0.442 84 K N 4.458 124.859 120.400 0.003 0.000 2.385 84 K HA 0.508 4.829 4.320 0.001 0.000 0.248 84 K C -1.267 175.328 176.600 -0.008 0.000 0.955 84 K CA -0.619 55.666 56.287 -0.003 0.000 0.816 84 K CB 2.113 34.616 32.500 0.005 0.000 1.250 84 K HN 0.687 nan 8.250 nan 0.000 0.434 85 Q N 1.558 121.342 119.800 -0.026 0.000 2.345 85 Q HA 0.426 4.766 4.340 0.001 0.000 0.275 85 Q C -1.176 174.768 176.000 -0.093 0.000 1.063 85 Q CA -0.712 55.064 55.803 -0.045 0.000 0.819 85 Q CB 1.945 30.658 28.738 -0.043 0.000 1.356 85 Q HN 0.407 nan 8.270 nan 0.000 0.418 86 R N 1.185 121.593 120.500 -0.153 0.000 2.686 86 R HA 0.499 4.839 4.340 0.001 0.000 0.286 86 R C -1.171 174.850 176.300 -0.466 0.000 0.969 86 R CA -0.627 55.269 56.100 -0.341 0.000 0.898 86 R CB 2.319 32.346 30.300 -0.456 0.000 1.183 86 R HN 0.821 nan 8.270 nan 0.000 0.456 87 S N 1.763 117.156 115.700 -0.511 0.000 2.478 87 S HA 0.561 5.031 4.470 0.001 0.000 0.312 87 S C -0.640 173.619 174.600 -0.570 0.000 1.094 87 S CA -0.736 57.207 58.200 -0.428 0.000 1.081 87 S CB 0.589 63.679 63.200 -0.183 0.000 1.007 87 S HN 0.417 nan 8.310 nan 0.000 0.475 88 F N 1.597 121.549 119.950 0.002 0.000 2.308 88 F HA 0.410 4.937 4.527 0.000 0.000 0.370 88 F C 0.513 176.314 175.800 0.001 0.000 1.100 88 F CA -0.699 57.302 58.000 0.002 0.000 1.108 88 F CB 0.783 39.784 39.000 0.001 0.000 1.293 88 F HN 0.566 nan 8.300 nan 0.000 0.478 89 E N 2.203 122.469 120.200 0.111 0.000 2.216 89 E HA 0.804 5.154 4.350 0.001 0.000 0.279 89 E C 0.317 176.960 176.600 0.073 0.000 0.997 89 E CA -0.180 56.256 56.400 0.060 0.000 0.817 89 E CB 1.438 31.150 29.700 0.019 0.000 1.096 89 E HN 0.809 nan 8.360 nan 0.000 0.393 90 T N 0.314 114.901 114.554 0.056 0.000 2.661 90 T HA 0.489 4.840 4.350 0.001 0.000 0.305 90 T C -0.215 174.505 174.700 0.033 0.000 1.441 90 T CA -1.117 61.014 62.100 0.052 0.000 0.999 90 T CB 0.365 69.273 68.868 0.067 0.000 1.650 90 T HN 0.485 nan 8.240 nan 0.000 0.489 95 K N 2.681 123.105 120.400 0.040 0.000 2.274 95 K HA 0.544 4.864 4.320 0.001 0.000 0.262 95 K C -0.683 175.956 176.600 0.064 0.000 0.961 95 K CA -0.694 55.622 56.287 0.047 0.000 0.833 95 K CB 2.194 34.710 32.500 0.027 0.000 1.102 95 K HN 0.415 nan 8.250 nan 0.000 0.436 96 R N 1.536 122.098 120.500 0.103 0.000 2.532 96 R HA 0.361 4.701 4.340 0.001 0.000 0.297 96 R C -1.043 175.353 176.300 0.160 0.000 0.984 96 R CA -0.288 55.901 56.100 0.149 0.000 0.884 96 R CB 1.432 31.855 30.300 0.205 0.000 1.182 96 R HN 0.775 nan 8.270 nan 0.000 0.442 97 T N 0.398 115.018 114.554 0.111 0.000 2.893 97 T HA 0.625 4.976 4.350 0.001 0.000 0.291 97 T C -0.116 174.648 174.700 0.107 0.000 1.028 97 T CA -0.707 61.425 62.100 0.055 0.000 0.995 97 T CB 1.795 70.662 68.868 -0.001 0.000 1.051 97 T HN 0.386 nan 8.240 nan 0.000 0.470 98 V N -0.064 119.909 119.914 0.098 0.000 3.040 98 V HA 0.961 5.082 4.120 0.001 0.000 0.312 98 V C 0.039 176.160 176.094 0.046 0.000 1.115 98 V CA -0.968 61.395 62.300 0.104 0.000 0.998 98 V CB 1.201 33.135 31.823 0.184 0.000 1.042 98 V HN 1.246 nan 8.190 nan 0.000 0.433 99 V N -0.190 119.751 119.914 0.045 0.000 3.096 99 V HA 0.965 5.085 4.120 0.001 0.000 0.319 99 V C -0.502 175.610 176.094 0.030 0.000 1.103 99 V CA -0.321 61.995 62.300 0.027 0.000 1.016 99 V CB 1.639 33.475 31.823 0.022 0.000 1.090 99 V HN 1.465 nan 8.190 nan 0.000 0.449 100 E N 0.501 120.712 120.200 0.017 0.000 2.388 100 E HA 0.564 4.915 4.350 0.001 0.000 0.280 100 E C -2.298 174.302 176.600 0.001 0.000 1.019 100 E CA -0.778 55.625 56.400 0.005 0.000 0.806 100 E CB 2.596 32.305 29.700 0.014 0.000 1.246 100 E HN 0.669 nan 8.360 nan 0.000 0.443 101 V N 2.804 122.707 119.914 -0.018 0.000 2.370 101 V HA 0.282 4.403 4.120 0.001 0.000 0.283 101 V C -0.334 175.758 176.094 -0.003 0.000 1.023 101 V CA -0.571 61.724 62.300 -0.008 0.000 0.857 101 V CB 1.348 33.164 31.823 -0.012 0.000 0.985 101 V HN 0.644 nan 8.190 nan 0.000 0.443 102 E N 3.464 123.685 120.200 0.035 0.000 2.070 102 E HA 0.245 4.595 4.350 0.001 0.000 0.282 102 E C -0.620 176.026 176.600 0.076 0.000 1.104 102 E CA -0.318 56.132 56.400 0.083 0.000 0.876 102 E CB 1.391 31.139 29.700 0.080 0.000 1.055 102 E HN 0.503 nan 8.360 nan 0.000 0.401 103 V N 4.862 124.828 119.914 0.086 0.000 2.479 103 V HA -0.075 4.046 4.120 0.001 0.000 0.281 103 V C 0.926 177.085 176.094 0.108 0.000 1.031 103 V CA 0.277 62.635 62.300 0.097 0.000 1.038 103 V CB 0.845 32.748 31.823 0.134 0.000 0.981 103 V HN 0.717 nan 8.190 nan 0.000 0.478 104 D N 2.566 123.015 120.400 0.082 0.000 2.144 104 D HA 0.063 4.703 4.640 0.001 0.000 0.207 104 D C 0.636 176.979 176.300 0.073 0.000 0.970 104 D CA 1.013 55.055 54.000 0.070 0.000 0.853 104 D CB 0.594 41.422 40.800 0.048 0.000 1.007 104 D HN 0.648 nan 8.370 nan 0.000 0.469 105 E N -0.165 120.077 120.200 0.069 0.000 2.393 105 E HA 0.596 4.947 4.350 0.001 0.000 0.273 105 E C -0.710 175.934 176.600 0.072 0.000 0.918 105 E CA -0.667 55.771 56.400 0.064 0.000 0.773 105 E CB 3.314 33.038 29.700 0.042 0.000 1.275 105 E HN 0.010 nan 8.360 nan 0.000 0.451 106 I N -0.438 120.167 120.570 0.059 0.000 2.752 106 I HA 0.680 4.850 4.170 0.001 0.000 0.295 106 I C -1.338 174.782 176.117 0.005 0.000 1.219 106 I CA -0.322 61.006 61.300 0.046 0.000 1.030 106 I CB 2.137 40.180 38.000 0.071 0.000 1.259 106 I HN 0.619 nan 8.210 nan 0.000 0.423 107 G N 5.625 114.419 108.800 -0.011 0.000 2.704 107 G HA2 0.631 4.591 3.960 0.001 0.000 0.293 107 G HA3 0.631 4.591 3.960 0.001 0.000 0.293 107 G C -3.326 171.553 174.900 -0.035 0.000 1.421 107 G CA -1.116 43.969 45.100 -0.026 0.000 0.870 107 G HN 0.340 nan 8.290 nan 0.000 0.492 108 P HA 0.264 nan 4.420 nan 0.000 0.280 108 P C 0.218 177.502 177.300 -0.028 0.000 1.244 108 P CA -0.066 63.012 63.100 -0.037 0.000 0.784 108 P CB 1.699 33.377 31.700 -0.036 0.000 0.913 109 S N 2.382 118.067 115.700 -0.025 0.000 2.562 109 S HA 0.151 4.621 4.470 0.001 0.000 0.281 109 S C 1.075 175.650 174.600 -0.042 0.000 1.333 109 S CA -0.476 57.700 58.200 -0.039 0.000 1.052 109 S CB -0.370 62.801 63.200 -0.049 0.000 0.884 109 S HN 0.345 nan 8.310 nan 0.000 0.506 110 L N 4.566 125.753 121.223 -0.060 0.000 2.741 110 L HA 0.289 4.630 4.340 0.001 0.000 0.237 110 L C 2.148 178.956 176.870 -0.103 0.000 1.178 110 L CA -0.117 54.690 54.840 -0.056 0.000 0.973 110 L CB -0.273 41.760 42.059 -0.043 0.000 1.255 110 L HN 0.672 nan 8.230 nan 0.000 0.498 111 R N 0.646 121.030 120.500 -0.192 0.000 2.075 111 R HA -0.146 4.194 4.340 0.001 0.000 0.232 111 R C 0.870 176.926 176.300 -0.405 0.000 1.126 111 R CA 1.915 57.773 56.100 -0.404 0.000 0.963 111 R CB 0.002 29.892 30.300 -0.683 0.000 0.858 111 R HN 0.359 nan 8.270 nan 0.000 0.435 112 Y N -1.408 118.886 120.300 -0.009 0.000 2.707 112 Y HA 0.555 5.106 4.550 0.001 0.000 0.249 112 Y C -0.253 175.642 175.900 -0.009 0.000 1.166 112 Y CA -0.529 57.567 58.100 -0.008 0.000 1.184 112 Y CB 1.361 39.816 38.460 -0.008 0.000 1.240 112 Y HN 0.160 nan 8.280 nan 0.000 0.547 113 A N 0.187 123.061 122.820 0.090 0.000 2.612 113 A HA 0.681 5.001 4.320 0.001 0.000 0.293 113 A C -0.408 177.188 177.584 0.021 0.000 1.075 113 A CA -0.568 51.502 52.037 0.055 0.000 0.680 113 A CB 0.809 19.839 19.000 0.049 0.000 1.279 113 A HN 0.055 nan 8.150 nan 0.000 0.411 114 T N -1.196 113.367 114.554 0.016 0.000 2.948 114 T HA 0.912 5.262 4.350 0.001 0.000 0.285 114 T C -0.115 174.586 174.700 0.001 0.000 1.019 114 T CA -0.118 61.985 62.100 0.005 0.000 1.013 114 T CB 1.768 70.640 68.868 0.006 0.000 1.117 114 T HN 2.292 nan 8.240 nan 0.000 0.533 115 A N -0.042 122.776 122.820 -0.003 0.000 2.520 115 A HA 0.830 5.150 4.320 0.001 0.000 0.298 115 A C -0.311 177.270 177.584 -0.005 0.000 1.051 115 A CA -0.916 51.118 52.037 -0.005 0.000 0.690 115 A CB 0.935 19.929 19.000 -0.009 0.000 1.281 115 A HN 1.345 nan 8.150 nan 0.000 0.402 116 K N 1.042 121.439 120.400 -0.004 0.000 2.262 116 K HA 0.646 4.966 4.320 0.001 0.000 0.282 116 K C -0.577 176.021 176.600 -0.005 0.000 1.066 116 K CA -0.354 55.931 56.287 -0.004 0.000 0.901 116 K CB 0.832 33.331 32.500 -0.002 0.000 1.089 116 K HN 1.125 nan 8.250 nan 0.000 0.476 117 V N 3.094 123.006 119.914 -0.004 0.000 2.532 117 V HA 0.474 4.594 4.120 0.001 0.000 0.295 117 V C -0.216 175.877 176.094 -0.002 0.000 1.041 117 V CA -1.148 61.150 62.300 -0.004 0.000 0.926 117 V CB 1.651 33.471 31.823 -0.004 0.000 0.992 117 V HN 0.960 nan 8.190 nan 0.000 0.457 118 N N 3.071 121.770 118.700 -0.001 0.000 2.549 118 N HA 0.239 4.979 4.740 0.001 0.000 0.281 118 N C -0.929 174.583 175.510 0.004 0.000 1.084 118 N CA -0.754 52.297 53.050 0.002 0.000 0.862 118 N CB 1.966 40.454 38.487 0.002 0.000 1.333 118 N HN 0.452 nan 8.380 nan 0.000 0.523 119 K N 1.756 122.159 120.400 0.005 0.000 2.447 119 K HA 0.312 4.633 4.320 0.001 0.000 0.281 119 K C 0.579 177.185 176.600 0.009 0.000 1.031 119 K CA 0.519 56.810 56.287 0.007 0.000 1.019 119 K CB 0.426 32.930 32.500 0.007 0.000 0.918 119 K HN 0.843 nan 8.250 nan 0.000 0.476 120 A N 0.000 122.827 122.820 0.012 0.000 2.254 120 A HA 0.000 4.320 4.320 0.001 0.000 0.244 120 A CA 0.000 52.046 52.037 0.015 0.000 0.836 120 A CB 0.000 19.009 19.000 0.014 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486